🚨 NOW OPEN: RFP for Anton 3 – Specialized MD Supercomputer Access

The Pittsburgh Supercomputing Center (PSC) is requesting proposals to compute on Anton 3, a supercomputer designed by D. E. Shaw Research for ultra-fast molecular dynamics (MD) simulations of biological systems with millions of atoms.

⚡️ Anton 3 can simulate microseconds per day and is available at no cost for non-commercial biomedical research.

👩‍🔬 Faculty and staff at U.S. academic or non-profit institutions — including first-time Anton users — are encouraged to apply.

📅 Proposal deadline: Tuesday, October 21, 2025

📺 Two webinars to assist applicants will be held on Monday, September 22.

📄 Full RFP, benchmarks, and webinar registration:
👉 https://www.psc.edu/resources/anton

SimplifyHPC — GAMESS Edition
Transform computational chemistry with the easiest GAMESS installation and management solution.
Pricing: Not free — inexpensive (US$ 20).

Make quantum chemistry simple: a complete, ready-to-use GAMESS environment with an intuitive GUI for researchers, educators, and students. No complex setup. Just install, run, and compute.

Key Features
📦 Complete GAMESS Bundle
• Pre-configured GAMESS executables (parallel & serial)
• Integrated Microsoft MPI support
• DFTB parameter sets included
• All auxiliary data bundled

🖥 User-Friendly Interface
• Intuitive project management
• Real-time calculation monitoring
• Automatic simulation organization
• Built-in progress tracking

🚀 Advanced Capabilities
• Parallel processing support (2+ cores)
• Multiple database management
• Comprehensive output analysis
• Flexible working directory configuration

🧪 Professional Workflow
• Research group organization
• Detailed simulation denoscriptions
• Status filtering & search
• Centralized file management

Perfect For
• Academic researchers in quantum chemistry
• Educators teaching computational chemistry
• Students learning molecular modeling
• Industry scientists doing chemical analysis
• Small institutions without dedicated IT support

https://apps.microsoft.com/detail/9n8m9drkldph?hl=en-US&gl=US

🧪 Job Alert – Machine Learning Scientist at Roche (Basel, Switzerland)

🔗 https://roche.wd3.myworkdayjobs.com/roche-ext/job/Basel/Machine-Learning-Scientist-for-Drug-Discovery_202507-117925-2

Roche is hiring a Machine Learning Scientist to join their Computational Sciences Center of Excellence, focusing on generative ML for large molecule drug discovery 🧠💊.

🎯 Key Responsibilities:
• Apply ML to antibody engineering & de novo macromolecule design
• Use structural biology & biological datasets
• Collaborate across Roche’s global research teams
• Drive publications and internal innovation

🧑‍🔬 Requirements:
• PhD (or MS + 3y industry) in CS, CompBio, Structural Biology
• Experience with PyTorch, TensorFlow or JAX
• Background in diffusion models, LLMs, protein design
• Strong research record (NeurIPS, ICML, ICLR, etc.)

💼 Full-time position in Basel, Switzerland
#MachineLearning #DrugDiscovery #Roche #DeepLearning #ComputationalBiology #Hiring #AI #ProteinDesign

🆕 Pre-Register: Living Course on Aitomistic (#AI + Atomistic) #compchem 🚀
📚 Self-paced + interactive like webinars
🧪 Hands-on via Aitomistic Hub
Continuously updated by @pavlodral.bsky.social
Info & signup 👉 https://www.aitomistic.com/en/sub/living-course-on-aitomistic--ai--2b-atomistic--computational-chemistry

#mlchem #aichem #ml

Program FULLERENE - A Fortran/C++ Program for Creating Fullerene Structures
and for Performing Topological Analyses

https://ctcp.massey.ac.nz/index.php?group=&menu=fullerenes&page=fuller

🚀 Qucode Cohort-3 – Registrations Open! 🚀
🌐 21 Days Challenge of Quantum Computing

After the success of Qohort-2 with 500+ participants worldwide, we are back with Qohort-3, starting 1st September 2025.

What’s Included:
• 21 Days Self-Paced Roadmap
• Weekend Expert Sessions (new option to register as join Expert Speaker only.)
• Live Hands-on Workshops.
• Mentorship Support.
• Free Learning Resources (shared after registration)
• Build your Network & Connect with Peers
• Certificate of Completion

📌 Registration is FREE
📌 Limited to 1000 Participants Only

👉 Register Now

https://www.linkedin.com/posts/qucodes_quantumcomputing-qucode-quantumchallenge-activity-7366126871098376193-Ljbg?utm_source=share&utm_medium=member_ios&rcm=ACoAAC3eFowBbJG6oZzCa9oeM-TFBpeWMMuX_wE

Did you know you can use custom force field parameters in OpenFE? Try out this cookbook to learn more!

https://docs.openfree.energy/en/latest/cookbook/bespoke_parameters.html

CellCheckCSD, the free tool for checking unit cells to see if a structure is new or previously reported, now includes data from over 300,000 entries in the Inorganic Crystal Structure Database (ICSD).

https://www.ccdc.cam.ac.uk/discover/blog/cellcheckcsd-expanded-to-inorganic-structures/

We're #hiring! 💻💊
Our @compchem-icr.bsky.social team is seeking to recruit a #postdoc to contribute to breakthrough cancer #drugdiscovery at @icr.ac.uk

📅 Application deadline: 12-September-2025
📍 Centre for Cancer Drug Discovery, Sutton, UK

https://jobs.icr.ac.uk/vacancies/1304/postdoctoral-training-fellow--in-silico-medicinal-chemistry.html

#CADD #compchem #cheminfo